Check out our latest publication, “GW plus cumulant approach for predicting core-level shake-up satellites in large molecules”, now published in the Journal of Chemical Theory and Computation (https://pubs.acs.org/doi/10.1021/acs.jctc.4c01754)! Find out how the combination of the GW approximation with a cumulant expansion approach (GW+C) can be applied to shake-up satellite features in deep core-level photoemission spectraContinue reading “Our paper introducing a scalable GW+C approach for molecular core-levels is now published in JCTC”
Author Archives: jkocklaeuner
Scalable GW+C method enables core-level shake-up satellite predictions for large molecules
We are pleased to share the preprint of our latest research, “GW plus cumulant approach for predicting core-level shake-up satellites in large molecules,” now available on arXiv (https://doi.org/10.48550/arXiv.2412.17132). By combining the GW approximation with a cumulant expansion approach (GW+C), we present a scalable method for predicting shake-up satellite features in deep core-level photoemission spectra. OurContinue reading “Scalable GW+C method enables core-level shake-up satellite predictions for large molecules”